methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate

C17H19BrN2O4 — CID 178068275

IUPACmethyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate
SMILESCOC(=O)C1(O)COc2c(c(C(C)C)nn2-c2ccc(Br)cc2)C1
InChIInChI=1S/C17H19BrN2O4/c1-10(2)14-13-8-17(22,16(21)23-3)9-24-15(13)20(19-14)12-6-4-11(18)5-7-12/h4-7,10,22H,8-9H2,1-3H3
InChIKeyUUMDLOGVOQZNDV-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.60
Rot. Bonds3

About methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate

methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate (PubChem CID 178068275) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate
PubChem CID178068275
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Namemethyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate
SMILESCOC(=O)C1(O)COc2c(c(C(C)C)nn2-c2ccc(Br)cc2)C1
InChIInChI=1S/C17H19BrN2O4/c1-10(2)14-13-8-17(22,16(21)23-3)9-24-15(13)20(19-14)12-6-4-11(18)5-7-12/h4-7,10,22H,8-9H2,1-3H3
InChIKeyUUMDLOGVOQZNDV-UHFFFAOYSA-N
XLogP2.60
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate (CID 178068275) is methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate is COC(=O)C1(O)COc2c(c(C(C)C)nn2-c2ccc(Br)cc2)C1.
What is the InChIKey of methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate?
The InChIKey is UUMDLOGVOQZNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c1-10(2)14-13-8-17(22,16(21)23-3)9-24-15(13)20(19-14)12-6-4-11(18)5-7-12/h4-7,10,22H,8-9H2,1-3H3.
What are the key properties of methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate?
methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate has a molecular weight of 395.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 178068275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).